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Search term: AYCPRERUZNDTBT-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 5-Methyl-3-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine | C21H27N5O

5-Methyl-3-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC21H27N5O
  • Average mass365.472 Da
  • Monoisotopic mass365.221558 Da
  • ChemSpider ID4082522

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-Methyl-3-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
5-Methyl-3-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
5-Méthyl-3-(4-méthylphényl)-N-[3-(4-morpholinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 5-methyl-3-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
(5-Methyl-3-p-tolyl-pyrazolo[1,5-a]pyrimidin-7-yl)-(3-morpholin-4-yl-propyl)-amine
5-methyl-3-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine
5-methyl-3-(4-methylphenyl)-N-[3-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
5-methyl-N-(3-morpholinopropyl)-3-(p-tolyl)pyrazolo[1,5-a]pyrimidin-7-amine
900282-16-8 [RN]
c21h27n5o

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 11.61
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 44.58
ACD/KOC (pH 7.4): 443.31
Polar Surface Area: 55 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 296.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  132.8
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8832.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -15.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1035
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8434  (months      )
   Biowin4 (Primary Survey Model) :   2.7773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2568
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4920
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 18.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  1.57E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.0245 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.926 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8970
      Log Koc:  3.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.629 (BCF = 42.56)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+014  hours   (1.166E+013 days)
    Half-Life from Model Lake : 3.053E+015  hours   (1.272E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05e-009       0.697        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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